3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride

C8H13ClN2O2 — CID 47000616

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride
SMILESCc1n[nH]c(C)c1CCC(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-5-7(3-4-8(11)12)6(2)10-9-5;/h3-4H2,1-2H3,(H,9,10)(H,11,12);1H
InChIKeySNDJYEDBCIBMSS-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.47
Rot. Bonds3

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride

3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride (PubChem CID 47000616) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride
PubChem CID47000616
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride
SMILESCc1n[nH]c(C)c1CCC(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-5-7(3-4-8(11)12)6(2)10-9-5;/h3-4H2,1-2H3,(H,9,10)(H,11,12);1H
InChIKeySNDJYEDBCIBMSS-UHFFFAOYSA-N
XLogP1.47
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride (CID 47000616) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride is Cc1n[nH]c(C)c1CCC(=O)O.Cl.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride?
The InChIKey is SNDJYEDBCIBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-5-7(3-4-8(11)12)6(2)10-9-5;/h3-4H2,1-2H3,(H,9,10)(H,11,12);1H.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride?
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 47000616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).